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102121-12-0 | Benzoic acid, 4-[[[3-(1-methylethyl)phenyl]amino]carbonyl]-
CAS No: 102121-12-0 Catalog No: AG0006OI MDL No:
Product Description
Catalog Number:
AG0006OI
Chemical Name:
Benzoic acid, 4-[[[3-(1-methylethyl)phenyl]amino]carbonyl]-
CAS Number:
102121-12-0
Molecular Formula:
C17H17NO3
Molecular Weight:
283.3218
IUPAC Name:
4-[(3-propan-2-ylphenyl)carbamoyl]benzoic acid
InChI:
InChI=1S/C17H17NO3/c1-11(2)14-4-3-5-15(10-14)18-16(19)12-6-8-13(9-7-12)17(20)21/h3-11H,1-2H3,(H,18,19)(H,20,21)
InChI Key:
GTUXJWHMZLCKMG-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)C(=O)O)Nc1cccc(c1)C(C)C
Properties
Complexity:
372
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
283.121g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
283.327g/mol
Monoisotopic Mass:
283.121g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| Retinobenzoic acids. 1. Structure-activity relationships of aromatic amides with retinoidal activity. | Journal of medicinal chemistry 19881101 |
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